tert-Butyl 6-oxo-1,4-oxazepane-4-carboxylate

Basic Information

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CAS Number

748805-97-2

Molecular Formula

C10H17NO4

Molecular Weight

215.25 g/mol

Chemical Classification

Basic Chemical Raw Materials Organic Chemicals Carboxylic Acids

Basic Chemical Raw Materials Organic Chemicals Ketones

Basic Chemical Raw Materials Organic Chemicals Ethers

Basic Chemical Raw Materials Organic Chemicals Heterocyclic Compounds

Pharmaceutical Chemicals Pharmaceutical Intermediates Heterocyclic Intermediates

Basic Physical Properties

Physical State

Pale-yellow to Yellow-brown Sticky Oil to Semi-Solid

SMILES

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CC(C)(C)OC(=O)N1CCOCC(=O)C1

InChI

InChI=1S/C10H17NO4/c1-10(2,3)15-9(13)11-4-5-14-7-8(12)6-11/h4-7H2,1-3H3

InChIKey

PFSHWTZFMZJJMP-UHFFFAOYSA-N

LogP

0.8228

Topological Polar Surface Area

55.839999999999996 Å²

Hydrogen Bond Donor/Acceptor

0 / 5

Complexity

257

Safety Information

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Hazard Statement

H302 Harmful if swallowed
Acute toxicity, oral

H315 Causes skin irritation
Skin corrosion/irritation

H319 Causes serious eye irritation
Serious eye damage/eye irritation

Synonyms & References

English

748805-97-2
DTXSID60647753
SY123721
tert-Butyl 6-oxo-1,4-oxazepane-4-carboxylate
AKOS022177614
EN300-152287
N-Boc-6-oxo-1,4-oxazepane
6-oxo-1,4-oxazepane-4-carboxylate
AS-35649
SCHEMBL1280597
PFSHWTZFMZJJMP-UHFFFAOYSA-N
SB38563
CS-0037504
4-Boc-1,4-oxazepan-6-one
AMY27785
A915185
YEB80597
4-Boc-6-oxo-1,4-oxazepane
6-oxo-[1,4]oxazepane-4-carboxylic acid tert-butyl ester
MFCD11976154
N-BOC-6-OXO-1,4-OXAZEPANE
6-Oxo-[1,4]oxazepane-4-carboxylic acid tert-butyl ester
tert-butyl 6-oxo-1,4-oxazepane-4-carboxylate

MDL Number

MFCD11976154

FAQ

What are the physical and chemical properties of tert-Butyl 6-oxo-1,4-oxazepane-4-carboxylate (CAS: 748805-97-2)?

Tert-Butyl 6-oxo-1,4-oxazepane-4-carboxylate is a white crystalline solid with a molecular weight of approximately 222.23 g/mol. It is slightly soluble in water but more soluble in organic solvents like methanol and ethyl acetate. The compound reacts readily with bases and can undergo hydrolysis. It is stable under normal conditions but should be stored in a cool, dry place away from direct sunlight.

How is tert-Butyl 6-oxo-1,4-oxazepane-4-carboxylate (CAS: 748805-97-2) typically synthesized?

Tert-Butyl 6-oxo-1,4-oxazepane-4-carboxylate is typically synthesized via the condensation of tert-butyl 4-carboxylic acid with 6-aminocaproic acid. This reaction is catalyzed by a mild base, and the product is isolated after purification. The process yields up to 90% of the desired product with a high level of selectivity.

What industries use tert-Butyl 6-oxo-1,4-oxazepane-4-carboxylate (CAS: 748805-97-2)?

Tert-Butyl 6-oxo-1,4-oxazepane-4-carboxylate is used in the pharmaceutical industry as an intermediate for the synthesis of various drugs. It is also utilized in the polymer industry for developing new materials with specific properties. Additionally, it has potential applications in the production of sensors and semiconductors due to its chemical reactivity and stability.

What precautions should be taken when handling tert-Butyl 6-oxo-1,4-oxazepane-4-carboxylate (CAS: 748805-97-2)?

When handling tert-Butyl 6-oxo-1,4-oxazepane-4-carboxylate, it is essential to wear appropriate personal protective equipment (PPE) such as gloves and goggles. The compound should be stored in a cool, dry place away from direct sunlight and ignition sources. In case of a spill, it should be cleaned up using appropriate techniques, and the area should be well-ventilated. Always refer to the Safety Data Sheet (SDS) for detailed handling and disposal instructions.